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Ffield Workflow

Direct command workflows for ReaxFF ffield tools and force-field analyses.

This module implements CLI workflow orchestration for its command family, including argument parsing, request construction, execution dispatch, and result presentation handoff.

Usage context

  • Command routing: Resolve CLI aliases and normalized command names.
  • Task execution: Build request objects and invoke registered tasks.
  • Output handling: Forward results to table, plot, export, or report flows.

Command: merge-ffield

Arguments

No command-specific arguments found.

Command: add-element-to-ffield

Arguments

No command-specific arguments found.

Command: add_element_to_ffield

Arguments

No command-specific arguments found.

Command: add-term-to-ffield

Arguments

No command-specific arguments found.

Command: add_term_to_ffield

Arguments

No command-specific arguments found.

Command: get_ffield_data

Arguments

No command-specific arguments found.

Command: get_ffield_opt_progress_data

Arguments

No command-specific arguments found.

Command: get_energy_min_summary_data

Arguments

No command-specific arguments found.

Command: get_ffield_diagnostic_data

Arguments

No command-specific arguments found.

The figure below shows an example tornado plot for the sensitivity of force field optimization error to each parameter. Bars show 3 values: min, max, and mean of sensitivities per parameter.

get_ffield_diagnostic_data_plot_tornado

Figure: Sample tornado plot for the sensitivity of force field optimization error to each parameter

An example beeswarm plot for the sensitivity is as follows:

get_ffield_diagnostic_data_plot_beeswarm

Figure: Sample beeswarm plot for the sensitivity of force field optimization error to each parameter

Command: get_ffield_opt_results

Arguments

No command-specific arguments found.

Command: get_ffield_opt_eos

Arguments

No command-specific arguments found.

The figure below shows an example plot for the equation of state obtained using QM and ReaxFF optimized ffield data.

FFieldOptimizationReportEOSTask

Figure: Sample plot for the equation of state obtained using QM and ReaxFF optimized ffield data.

Command: ffield_opt_bulk_modulus

Arguments

No command-specific arguments found.

Common Runtime and Presentation Arguments

These are shared workflow-level CLI flags added before command-specific options, covering runtime context (engine/input/storage) and output presentation/export behavior.

No common arguments found.